4-phenylbut-2-ene-1-thiol

C10H12S — CID 54126363

IUPAC4-phenylbut-2-ene-1-thiol
SMILESSCC=CCc1ccccc1
InChIInChI=1S/C10H12S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,11H,8-9H2
InChIKeyNRFXPDUXXSBSJP-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.72
Rot. Bonds3

About 4-phenylbut-2-ene-1-thiol

4-phenylbut-2-ene-1-thiol (PubChem CID 54126363) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-phenylbut-2-ene-1-thiol.

Molecular Properties

Compound Name4-phenylbut-2-ene-1-thiol
PubChem CID54126363
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name4-phenylbut-2-ene-1-thiol
SMILESSCC=CCc1ccccc1
InChIInChI=1S/C10H12S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,11H,8-9H2
InChIKeyNRFXPDUXXSBSJP-UHFFFAOYSA-N
XLogP2.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-phenylhexa-2,4-dienylbenzene;titanium
CID 161467723
4-(4-phenylbut-2-enyl)phenol
CID 66608492
4-[(E)-4-phenylbut-2-enyl]phenol
CID 66608491
4-phenylpent-2-enylbenzene
CID 72731182
5-chloropent-2-enylbenzene
CID 79603176
O-[(E)-4-phenylbut-2-enyl]hydroxylamine
CID 14647066
CID 173481561
CID 173481561
carbanide;6-phenylhexa-2,4-dienylbenzene;silane;titanium(2+)
CID 173208197
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
(Z)-5-phenylpent-3-enenitrile
CID 102025898
triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
CID 11283206
3-phenylprop-1-enylbenzene;tetrahydrofluoride
CID 174822249

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-2-ene-1-thiol?
The IUPAC name of 4-phenylbut-2-ene-1-thiol (CID 54126363) is 4-phenylbut-2-ene-1-thiol.
What is the SMILES notation for 4-phenylbut-2-ene-1-thiol?
The canonical SMILES for 4-phenylbut-2-ene-1-thiol is SCC=CCc1ccccc1.
What is the InChIKey of 4-phenylbut-2-ene-1-thiol?
The InChIKey is NRFXPDUXXSBSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,11H,8-9H2.
What are the key properties of 4-phenylbut-2-ene-1-thiol?
4-phenylbut-2-ene-1-thiol has a molecular weight of 164.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-2-ene-1-thiol is sourced from PubChem (CID 54126363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).